4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline

C12H9Cl3FN — CID 107577499

IUPAC4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline
SMILESCCc1nc2cc(Cl)c(F)c(Cl)c2c(Cl)c1C
InChIInChI=1S/C12H9Cl3FN/c1-3-7-5(2)10(14)9-8(17-7)4-6(13)12(16)11(9)15/h4H,3H2,1-2H3
InChIKeyLEPWMAXHQOSEIZ-UHFFFAOYSA-N
MW292.57 g/mol
LogP5.20
Rot. Bonds1

About 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline

4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline (PubChem CID 107577499) has the molecular formula C12H9Cl3FN and a molecular weight of 292.57 g/mol. Its IUPAC name is 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline.

Molecular Properties

Compound Name4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline
PubChem CID107577499
Molecular FormulaC12H9Cl3FN
Molecular Weight292.57 g/mol
Exact Mass290.98
IUPAC Name4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline
SMILESCCc1nc2cc(Cl)c(F)c(Cl)c2c(Cl)c1C
InChIInChI=1S/C12H9Cl3FN/c1-3-7-5(2)10(14)9-8(17-7)4-6(13)12(16)11(9)15/h4H,3H2,1-2H3
InChIKeyLEPWMAXHQOSEIZ-UHFFFAOYSA-N
XLogP5.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline?
The IUPAC name of 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline (CID 107577499) is 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline.
What is the SMILES notation for 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline?
The canonical SMILES for 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline is CCc1nc2cc(Cl)c(F)c(Cl)c2c(Cl)c1C.
What is the InChIKey of 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline?
The InChIKey is LEPWMAXHQOSEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3FN/c1-3-7-5(2)10(14)9-8(17-7)4-6(13)12(16)11(9)15/h4H,3H2,1-2H3.
What are the key properties of 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline?
4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline has a molecular weight of 292.57 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-2-ethyl-6-fluoro-3-methylquinoline is sourced from PubChem (CID 107577499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).